2-[({3-[3-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]-6,8-dimethylquinolin-4-ol

• ChemBase ID: 861190
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c12c(nc(cc1O)CNCCCN1CC(CO)CCC1)c(cc(c2)C)C
• Canonical SMILES: OCC1CCCN(C1)CCCNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C21H31N3O2/c1-15-9-16(2)21-19(10-15)20(26)11-18(23-21)12-22-6-4-8-24-7-3-5-17(13-24)14-25/h9-11,17,22,25H,3-8,12-14H2,1-2H3,(H,23,26)
• InChIKey: MIOZOFNQMGJPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-[3-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-[({3-[3-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• Synonyms: 2-[({3-[3-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]-6,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.669528
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2321439
• LogD (pH = 7.4): 0.059190776
• Log P: 2.0849867
• Molar Refractivity: 106.0964 cm^3
• Polarizability: 42.461166 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.09
• LOG S: -3.44
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7